[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid

C27H30FO6P — CID 91120000

IUPAC[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
SMILESCCC(CC)P(=O)(O)OOc1cc(C)c(Cc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C27H30FO6P/c1-5-23(6-2)35(31,32)34-33-22-13-17(3)24(18(4)14-22)15-19-7-12-26(29)25(16-19)27(30)20-8-10-21(28)11-9-20/h7-14,16,23,29H,5-6,15H2,1-4H3,(H,31,32)
InChIKeyLWSBUSGPIYBXAI-UHFFFAOYSA-N
MW500.50 g/mol
LogP6.65
Rot. Bonds10

About [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid

[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid (PubChem CID 91120000) has the molecular formula C27H30FO6P and a molecular weight of 500.50 g/mol. Its IUPAC name is [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid.

Molecular Properties

Compound Name[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
PubChem CID91120000
Molecular FormulaC27H30FO6P
Molecular Weight500.50 g/mol
Exact Mass500.18
IUPAC Name[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
SMILESCCC(CC)P(=O)(O)OOc1cc(C)c(Cc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C27H30FO6P/c1-5-23(6-2)35(31,32)34-33-22-13-17(3)24(18(4)14-22)15-19-7-12-26(29)25(16-19)27(30)20-8-10-21(28)11-9-20/h7-14,16,23,29H,5-6,15H2,1-4H3,(H,31,32)
InChIKeyLWSBUSGPIYBXAI-UHFFFAOYSA-N
XLogP6.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 90724788
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
[5-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]-phenylmethanone
CID 129060862
[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid
CID 90722594
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 91092287
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
(4-fluorophenyl)-[4-(2-hydroxybutyl)-2-methylphenyl]methanone
CID 142346574
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
The IUPAC name of [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid (CID 91120000) is [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid.
What is the SMILES notation for [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
The canonical SMILES for [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid is CCC(CC)P(=O)(O)OOc1cc(C)c(Cc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(C)c1.
What is the InChIKey of [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
The InChIKey is LWSBUSGPIYBXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FO6P/c1-5-23(6-2)35(31,32)34-33-22-13-17(3)24(18(4)14-22)15-19-7-12-26(29)25(16-19)27(30)20-8-10-21(28)11-9-20/h7-14,16,23,29H,5-6,15H2,1-4H3,(H,31,32).
What are the key properties of [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid?
[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid has a molecular weight of 500.50 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid is sourced from PubChem (CID 91120000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).